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All results from a given calculation for NBr (nitrogen monobromide)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-2614.532077
Energy at 298.15K-2614.534992
HF Energy-2614.348736
Nuclear repulsion energy70.324098
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 809 769 49.24      

Unscaled Zero Point Vibrational Energy (zpe) 404.2 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 384.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/3-21G*
B
0.41705

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.536
Br2 0.000 0.000 0.307

Atom - Atom Distances (Å)
  N1 Br2
N11.8436
Br21.8436

picture of nitrogen monobromide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability